A Bayesian approach for identification of ice Ih, ice Ic, high density, and low density liquid water with a torsional order parameter

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Abstract

An order parameter is proposed to classify the local structures of liquid and solid water. The order parameter, which is calculated from the O-O-O-O dihedral angles, can distinguish ice Ih, ice Ic, high density, and low density liquid water. Three coloring schemes are proposed to visualize each of the coexisting phases in a system using the order parameter on the basis of Bayesian decision theory. The schemes are applied to a molecular dynamics trajectory in which ice nucleation occurs following spontaneous liquid-liquid separation in the deeply supercooled region as a demonstration.

Original languageEnglish
Article number214504
JournalJournal of Chemical Physics
Volume150
Issue number21
DOIs
Publication statusPublished - Jun 7 2019

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ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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